GENERAL INFO

Title: 000053462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -643.349717575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0192 -0.0881 -0.0003 7.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3308 -80.2471 -92.2328 -8.1361 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -643.349723220 Eh
Zero-point correction 0.193179 Eh
Thermal correction to Energy 0.204772 Eh
Thermal correction to Enthalpy 0.205716 Eh
Thermal correction to Gibbs Free Energy 0.155870 Eh
Sum of electronic and zero-point Energies -643.156544 Eh
Sum of electronic and thermal Energies -643.144952 Eh
Sum of electronic and thermal Enthalpies -643.144008 Eh
Sum of electronic and thermal Free Energies -643.193853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0175 -0.1778 -0.0003 7.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0079 -80.4538 -92.2328 -7.9267 0.0004 -0.0011

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